2-(cyclopent-2-en-1-yl)-1-[2-ethyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase编号: 446271
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c2c(nc(n1)CC)CCN(C(=O)CC1C=CCC1)CC2)N1CCCC1
• Canonical SMILES: CCc1nc2CCN(CCc2c(n1)N1CCCC1)C(=O)CC1C=CCC1
• InChI: InChI=1S/C21H30N4O/c1-2-19-22-18-10-14-24(20(26)15-16-7-3-4-8-16)13-9-17(18)21(23-19)25-11-5-6-12-25/h3,7,16H,2,4-6,8-15H2,1H3
• InChIKey: NHYRXWANGUCQLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopent-2-en-1-yl)-1-[2-ethyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(cyclopent-2-en-1-yl)-1-[2-ethyl-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: 7-(cyclopent-2-en-1-ylacetyl)-2-ethyl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2209911
• LogD (pH = 7.4): 3.4786057
• Log P: 3.4831269
• 摩尔折射率: 106.8503 cm^3
• 极化性: 39.679188 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4